N-(2,3-dichlorophenyl)-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H22Cl2N4OS2 — CID 19720455

IUPACN-(2,3-dichlorophenyl)-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1-c1csc(C(C)C)c1
InChIInChI=1S/C20H22Cl2N4OS2/c1-4-8-26-19(13-9-16(12(2)3)28-10-13)24-25-20(26)29-11-17(27)23-15-7-5-6-14(21)18(15)22/h5-7,9-10,12H,4,8,11H2,1-3H3,(H,23,27)
InChIKeyDZPWGDBTRXLVBD-UHFFFAOYSA-N
MW469.46 g/mol
LogP6.58
Rot. Bonds8

About N-(2,3-dichlorophenyl)-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,3-dichlorophenyl)-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19720455) has the molecular formula C20H22Cl2N4OS2 and a molecular weight of 469.46 g/mol. Its IUPAC name is N-(2,3-dichlorophenyl)-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dichlorophenyl)-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID19720455
Molecular FormulaC20H22Cl2N4OS2
Molecular Weight469.46 g/mol
Exact Mass468.06
IUPAC NameN-(2,3-dichlorophenyl)-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1-c1csc(C(C)C)c1
InChIInChI=1S/C20H22Cl2N4OS2/c1-4-8-26-19(13-9-16(12(2)3)28-10-13)24-25-20(26)29-11-17(27)23-15-7-5-6-14(21)18(15)22/h5-7,9-10,12H,4,8,11H2,1-3H3,(H,23,27)
InChIKeyDZPWGDBTRXLVBD-UHFFFAOYSA-N
XLogP6.58
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.46
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chloro-2-methylphenyl)-2-[[4-ethyl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19720161
N-(3,4-dichlorophenyl)-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19720459
N-(2-methoxyphenyl)-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19720473
N-(3,5-dimethylphenyl)-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19720466
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-ethyl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19720173
N-(2-methylphenyl)-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19720306
N-(2,5-dichlorophenyl)-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19720301
N-(2,5-dichlorophenyl)-2-[[5-(5-ethylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19718915
N,N,4-trimethyl-2-[[2-[[5-(5-propan-2-ylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxamide
CID 19720410
N-(2,3-dichlorophenyl)-2-[[5-(5-methylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17299312
N-(2-chlorophenyl)-2-[[4-ethyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19719370
N-(2,3-dichlorophenyl)-2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19729647

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dichlorophenyl)-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,3-dichlorophenyl)-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19720455) is N-(2,3-dichlorophenyl)-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,3-dichlorophenyl)-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,3-dichlorophenyl)-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1-c1csc(C(C)C)c1.
What is the InChIKey of N-(2,3-dichlorophenyl)-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is DZPWGDBTRXLVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N4OS2/c1-4-8-26-19(13-9-16(12(2)3)28-10-13)24-25-20(26)29-11-17(27)23-15-7-5-6-14(21)18(15)22/h5-7,9-10,12H,4,8,11H2,1-3H3,(H,23,27).
What are the key properties of N-(2,3-dichlorophenyl)-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,3-dichlorophenyl)-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 469.46 g/mol, XLogP of 6.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dichlorophenyl)-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19720455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).